| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CO[C@@H]2CCC[C@H]2NC(=O)[C@@H]3CN(CC34CC[NH2+]CC4)C(=O)c5cc(ccc5F)Cl |
| Molar mass | 514.22727 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.7906 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.638812 |
| InChI | InChI=1/C28H34ClFN3O3/c29-20-9-10-23(30)21(15-20)27(35)33-16-22(28(18-33)11-13-31-14-12-28)26(34)32-24-7-4-8-25(24)36-17-19-5-2-1-3-6-19/h1-3,5-6,9-10,15,22,24-25H,4,7-8,11-14,16-18,31H2,(H,32,34)/t22-,24+,25+/m0/s1/f/h32H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2026.166568 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cc(Cl)ccc1F)N[C@@H]1CCC[C@H]1OCc1ccccc1 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C28H34ClFN3O3/c29-20-9-10-23(30)21(15-20)27(35)33-16-22(28(18-33)11-13-31-14-12-28)26(34)32-24-7-4-8-25(24)36-17-19-5-2-1-3-6-19/h1-3,5-6,9-10,15,22,24-25H,4,7-8,11-14,16-18,31H2,(H,32,34)/t22-,24+,25+/m0/s1 |
| Total Energy | -2026.136007 |
| Entropy | 3.222137D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2026.135063 |
| Standard InChI Key | InChIKey=PIKJJESBTMCTEX-ICDZXHCJSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C](Cl)[CH][C]1C(=O)N2C[C@@H](C(=O)N[C@@H]3CCC[C@H]3OC[C]4[CH][CH][CH][CH][CH]4)C5(CC[NH2]CC5)C2 |
| SMILES | O=C([C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][C]([CH][CH][C]1F)Cl)N[C@@H]1CCC[C@H]1OC[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2026.231131 |
| Thermal correction to Energy | 0.669373 |
| Thermal correction to Enthalpy | 0.670318 |
| Thermal correction to Gibbs energy | 0.57425 |
